1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C10H18F3N3O2 — CID 94744592

IUPAC1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2/c1-18-5-3-14-9(17)15-8-2-4-16(6-8)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyOOBBJQDWFLZWGQ-QMMMGPOBSA-N
MW269.27 g/mol
LogP0.57
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 94744592) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID94744592
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Name1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2/c1-18-5-3-14-9(17)15-8-2-4-16(6-8)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyOOBBJQDWFLZWGQ-QMMMGPOBSA-N
XLogP0.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 94744592) is 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is COCCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is OOBBJQDWFLZWGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-18-5-3-14-9(17)15-8-2-4-16(6-8)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15,17)/t8-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 269.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 94744592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).